ID: ALA3355898

Max Phase: Preclinical

Molecular Formula: C23H15ClF3N3S2

Molecular Weight: 489.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)CC3c3cccs3)n2)cc1

Standard InChI:  InChI=1S/C23H15ClF3N3S2/c24-17-9-5-14(6-10-17)18-12-20(21-2-1-11-31-21)30(29-18)22-28-19(13-32-22)15-3-7-16(8-4-15)23(25,26)27/h1-11,13,20H,12H2

Standard InChI Key:  UOTXCQFXGRGQEU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 489.98

Molecular Weight (Monoisotopic): 489.0348

AlogP: 7.90

#Rotatable Bonds: 4

Polar Surface Area: 28.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.90

CX LogP: 8.19

CX LogD: 8.19

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -2.09

References

1. Zhao MY, Yin Y, Yu XW, Sangani CB, Wang SF, Lu AM, Yang LF, Lv PC, Jiang MG, Zhu HL..  (2015)  Synthesis, biological evaluation and 3D-QSAR study of novel 4,5-dihydro-1H-pyrazole thiazole derivatives as BRAF(V⁶⁰⁰E) inhibitors.,  23  (1): [PMID:25496804] [10.1016/j.bmc.2014.11.029]

Source

Source(1):

• Scientific Literature